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Tuning Electronic structure of Ni_(3)S_(2) with tungsten doping for high-performance electrooxidation of 5-hydroxymethylfurfural

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Science China Chemistry 2023年第12期66卷 3636-3644页

作者： Shuangyue Wang Ganceng Yang Yanqing Jiao Yue Liu Chungui Tian Aiping Wu Haijing Yan Key Laboratory of Functional Inorganic Material Chemistry Ministry of Education of the People’s Republic of ChinaHeilongjiang UniversityHarbin 150080China

Electrooxidation of the biomass derivative 5-hydroxymethylfurfural (HMF) is a highly promising approach for attaining versatile value-added chemicals (e.g.,2,5-furandicarboxylic acid,FDCA).Ni-based sulfides are promising electrocatalysts for HMF electrooxidation reaction (HMFOR).However,the HMFOR activity of Ni-based catalysts is far from satisfactory due to the unfavorable adsorption of HMF and OH^(*).Herein,we propose controlled W doping to effectively modify the electronic configuration of nanostructured Ni_(3)S_(2) to manipulate adsorption of HMF and OH^(*),for efficiently converting HMF into FDCA.Experimental and theoretical calculations indicate the incorporation of high-valence W results in the upshift of d-band center of Ni_(3)S_(2),which facilitates the adsorption and dissociation of water to produce more OH^(*).Meanwhile,the high-valence W has strong electron-withdrawing ability and attracts electrons from Ni,leading to the elevated Ni valence,which is beneficial to optimizing the adsorption energy of HMF.Both concurrently contribute to the superb HMFOR performance.As a result,W_(20)-Ni_(3)S_(2)@NF with optimal W dopant exhibits a low driving potential (1.34 V vs.RHE at 10 mA cm^(-2)),accompanying with the 100% HMF conversion,99.2%FDCA selectivity,and 97.3%Faraday efficiency.This work provides a design principle for HMFOR electrocatalysts by modulating the adsorption behaviors of HMF and OH^(*)via rational Electronic structure engineering.

关键词： 5-hydroxymethylfurfural electrooxidation W doping Ni-based sulfides Electronic structure adsorption energy

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Electronic structure and effective mass of pristine and Cl-doped CsPbBr_(3)

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Chinese Physics B 2024年第5期33卷 167-171页

作者：魏志远魏愉昊徐申东彭舒婷 Makoto Hashimoto 路东辉潘旭匡泯泉肖正国何俊峰 Department of Physics and CAS Key Laboratory of Strongly-coupled Quantum Matter Physics University of Science and Technology of ChinaHefei 230026China Chongqing Key Laboratory of Micro & Nano structure Optoelectronics and School of Physical Science and TechnologySouthwest UniversityChongqing 400715China Key Laboratory of Photovoltaic and Energy Conservation Materials Institute of Applied TechnologyHefei Institutes of Physical ScienceChinese Academy of SciencesHefei 230031China Stanford Synchrotron Radiation Lightsource and Stanford Institute for Materials and Energy Sciences SLAC National Accelerator LaboratoryMenlo ParkCalifornia 94025USA

Organic–inorganic lead halide perovskites(LHPs) have attracted great interest owing to their outstanding optoelectronic properties.Typically,the underlying Electronic structure would determinate the physical properties of materials.But as for now,limited studies have been done to reveal the underlying Electronic structure of this material system,comparing to the huge amount of investigations on the material synthesis.The effective mass of the valance band is one of the most important physical parameters which plays a dominant role in charge transport and photovoltaic phenomena.In pristine CsPbBr_(3),the Fr?hlich polarons associated with the Pb–Br stretching modes are proposed to be responsible for the effective mass renormalization.In this regard,it would be very interesting to explore the Electronic structure in doped LHPs.Here,we report high-resolution angle-resolved photoemission spectroscopy(ARPES) studies on both pristine and Cl-doped CsPbBr_(3).The experimental band dispersions are extracted from ARPES spectra along both ■ and ■ high symmetry directions.DFT calculations are performed and directly compared with the ARPES data.Our results have revealed the band structure of Cl-doped CsPbBr_(3) for the first time,which have also unveiled the effective mass renormalization in the Cl-doped CsPbBr_(3) compound.Doping dependent measurements indicate that the chlorine doping could moderately tune the renormalization strength.These results will help understand the physical properties of LHPs as a function of doping.

关键词： lead halide perovskites Electronic structure effective mass

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structure inversion asymmetry enhanced Electronic structure and electrical transport in 2D A3SnO(A=Ca,Sr,and Ba)antiperovskite monolayers

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Nano Research 2023年第1期16卷 1779-1791页

作者： Syed Muhammad Alay-e-Abbas Ghulam Abbas Waqas Zulfiqar Muhammad Sajjad Nirpendra Singh J.Andreas Larsson Applied Physics Division of Materials ScienceDepartment of Engineering Sciences and MathematicsLuleåUniversity of Technology97187 LuleåSweden Computational Materials Modeling Laboratory Department of PhysicsGovernment College UniversityFaisalabad 38040Pakistan Department of Energy Conversion and Storage Technical University of Denmark2800 Kgs.LyngbyDenmark Department of Physics Khalifa University of Science and TechnologyAbu Dhabi-127788United Arab Emirates Center for Catalysis and Separation(CeCaS) Khalifa University of Science and TechnologyAbu Dhabi-127788United Arab Emirates

Anti-perovskites A3SnO(A=Ca,Sr,and Ba)are an important class of materials due to the emergence of Dirac cones and tiny mass gaps in their band structures originating from an intricate interplay of crystal symmetry,spin–orbit coupling,and band overlap.This provides an exciting playground for modulating their electronic properties in the two-dimensional(2D)limit.Herein,we employ first-principles density functional theory(DFT)calculations by combining dispersion-corrected SCAN+rVV10 and mBJ functionals for a comprehensive side-by-side comparison of the structural,thermodynamic,dynamical,mechanical,electronic,and thermoelectric properties of bulk and monolayer(one unit cell thick)A3SnO anti-perovskites.Our results show that 2D monolayers derived from bulk A3SnO anti-perovskites are structurally and energetically stable.Moreover,Rashba-type splitting in the Electronic structure of Ca3SnO and Sr3SnO monolayers is observed owing to strong spin–orbit coupling and inversion asymmetry.On the other hand,monolayer Ba3SnO exhibits Dirac cone at the high-symmetryΓpoint due to the domination of band overlap.Based on the predicted electronic transport properties,it is shown that inversion asymmetry plays an essential character such that the monolayers Ca3SnO and Sr3SnO outperform thermoelectric performance of their bulk counterparts.

关键词： electrical transport anti-perovskites low-dimensional materials Electronic structure mechanical properties

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Cu_(3)P@Ni core-shell heterostructure with modulated Electronic structure for highly efficient hydrogen evolution

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Nano Research 2022年第4期15卷 2935-2942页

作者： Jiayi Chen Xu Li Bo Ma Xudong Zhao Yantao Chen Tianjin Key Lab for Photoelectric Materials and Devices School of Materials Science and EngineeringTianjin University of TechnologyTianjin 300384China Key Laboratory of Advanced Energy Materials Chemistry(Ministry of Education) College of ChemistryNankai UniversityTianjin 300071China

The sluggish charge transfer and poor intrinsic activity are the bottlenecks that hamper the further development of electrocatalysts for hydrogen evolution.A novel core-shell heterostructure of Cu_(3)P@Ni is fabricated,which is composed of Cu_(3)P nanorods covered by metallic Ni.The as-prepared Cu_(3)P@Ni exhibits a durable and superior activity toward hydrogen evolution,with an overpotential of 42 mV to deliver 10 mA·cm^(-2)and a Tafel slope of 41 mV·dec^(-1).Charge redistribution is observed after successfully constructing the core-shell heterostructure,leading to the altered Electronic structure.The theoretical calculations have manifested that Cu_(3)P@Ni exhibits a zero bandgap and optimized adsorption strength of intermediates,which could give rise to the accelerated charge transfer as well as increased intrinsic activity.This work could shed light on the development of novel electrocatalysts with modulated Electronic structure for highly efficient hydrogen evolution.

关键词： heterostructure Electronic structure hydrogen evolution reaction electrocatalyst

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Illuminating the negative thermal expansion mechanism of YFe(CN)_(6)via Electronic structure and unusual phonon modes

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Journal of Rare Earths 2023年第8期41卷 1258-1264,I0006页

作者： Junzhe Liu Yixin Jiao Qilong Gao Qiang Sun Jun Chen Key Laboratory of Materials Physics of Ministry of Education School of Physics and MicroelectronicsZhengzhou UniversityZhengzhou 450052China Beijing Advanced Innovation Center for Materials Genome Engineering Department of Physical ChemistryUniversity of Science and Technology BeijingBeijing 100083China

Understanding the negative thermal expansion(NTE)mechanism remains an important and challenging thing.In this work,we selected the case of YFe(CN)_(6)to investigate the structure-mechanism relation on the base of crystal structure,electro nic structure and lattice dynamics.We expanded the NTE of YFe(CN)_(6)to 150 K,and the temperature dependence of volume and lattice constants was determined by temperature-variable synchrotro n X-ray diffraction measure ments.A large NTE was found in the system.Our theoretical calculations indicate that the Y-N bond exhibits a strong ionic feature through the calculated electron localization function(ELF),which has a strong influence on the anisotropic vibration of the N atom.The detailed lattice dynamics simulations suggest that the NTE of YFe(CN)_(6)may be related to the presence of the unusual low-frequency modes of the YN_(6)triangular prism(tri-prism)units.The optical branches with low frequencies are mainly related to the distortion and twisting modes of the YN_(6)tri-prism units,which contribute most to the NTE effect in the crystal.

关键词： Negative thermal expansion Prussian blue analogues Electronic structure Low-frequency phonons Rareearths

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Tunnel-structured willemite Zn_(2)SiO_(4):Electronic structure,elastic,and thermal properties

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Journal of Advanced Ceramics 2022年第8期11卷 1249-1262页

作者： Ruqiao DAI Renfei CHENG Jiemin WANG Chao ZHANG Cuiyu LI Hailong WANG Xiaohui WANG Yanchun ZHOU Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China Advanced Computing East China Sub-center Suma Technology Company LimitedKunshan 215300China School of Material Science and Engineering Zhengzhou UniversityZhengzhou 450001China Science and Technology on Advanced Functional Composite Laboratory Aerospace Research Institute of Materials&Processing TechnologyBeijing 100076China

Willemite Zn_(2)SiO_(4)crystallizes in such a way that Zn and Si are tetrahedrally coordinated with O in an ionic–covalent manner to form ZnO_(4)and SiO_(4)tetrahedra as the building units.The tetrahedra are corner-sharing,of which one SiO_(4)tetrahedron connects eight ZnO_(4)tetrahedra,and one ZnO_(4)tetrahedron links four ZnO_(4)tetrahedra and four SiO_(4)tetrahedra.The unique crystallographic configuration gives rise to parallel tunnels with a diameter of 5.7Åalong the c-axis direction.The tunnel structure of Zn_(2)SiO_(4)definitely correlates with its interesting elastic and thermal properties.On the one hand,the elastic modulus,coefficient of thermal expansion(CTE),and thermal conductivity are low.Zn_(2)SiO_(4)has low Vickers hardness of 6.6 GPa at 10 N and low thermal conductivity of 2.34 W/(m·K)at 1073 K.On the other hand,the elastic modulus and CTE along the c-axis are significantly larger than those along the a-and b-axes,showing obvious elastic and thermal expansion anisotropy.Specifically,the Young’s modulus along the z direction(Ez=179 GPa)is almost twice those in the x and y directions(Ex=Ey=93 GPa).The high thermal expansion anisotropy is ascribed to the empty tunnels along the c-axis,which are capable of more accommodating the thermal expansion along the a-and b-axes.The striking properties of Zn_(2)SiO_(4)in elastic modulus,hardness,CTE,and thermal conductivity make it much useful in various fields of ceramics,such as low thermal expansion,thermal insulation,and machining tools.

关键词： Zn_(2)SiO_(4) Electronic structure elastic properties thermal expansion thermal conductivity

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Electronic structure,bonding characteristics,and mechanical behaviors of a new family of Si-containing damage-tolerant MAB phases M_(5)SiB_(2)(M=IVB-VIB transition metals)

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Journal of Advanced Ceramics 2022年第10期11卷 1626-1640页

作者： Na NI Hanchao ZHANG Yanchun ZHOU School of Mechanical Engineering Shanghai Jiao Tong UniversityShanghai 200240China Science and Technology on Advanced Functional Composite Laboratory Aerospace Research Institute of Materials&Processing TechnologyBeijing 100076China

MAB phases are layered ternary compounds with alternative stacking of transition metal boride layers and group A element layers.Until now,most of the investigated MAB phases are concentrated on compounds with Al as the A element layers.In this work,the family of M_(5)SiB_(2)(M=IVB-VIB transition metals)compounds with silicon as interlayers were investigated by density functional theory(DFT)methods as potential MAB phases for high-temperature applications.Starting from the known Mo5SiB2,the Electronic structure,bonding characteristics,and mechanical behaviors were systematically investigated and discussed.Although the composition of M_(5)SiB_(2) does not follow the general formula of experimentally reported(MB)_(2z)A_(x)(MB_(2))_(y)(z=1,2;x=1,2;y=0,1,2),their layered structure and anisotropic bonding characteristics are similar to other known MAB phases,which justifies their classification as new members of this material class.As a result of the higher bulk modulus and lower shear modulus,Mo_(5)SiB_(2) has a Pugh’s ratio of 0.53,which is much lower than the common MAB phases.It was found that the stability and mechanical properties of M_(5)SiB_(2) compounds depend on their valence electron concentrations(VECs),and an optimum VEC exists as the criteria for stability.The hypothesized Zr and Hf containing compounds,i.e.,Zr_(5)SiB_(2) and Hf_(5)SiB_(2),which are more interesting in terms of high-temperature oxidation/ablation resistance,were found to be unfortunately unstable.To cope with this problem,a new stable solid solution(Zr_(0.6)Mo_(0.4))_(5)SiB_(2) was designed based on VEC tuning to demonstrate a promising approach for developing new MAB phases with desirable compositions.

关键词： borides MAB phases density functional theory(DFT) thermodynamic stability Electronic structure mechanical properties

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低电负性阴离子掺杂调控钴酸锌的电子结构以提高析氧反应活性

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Science China Materials 2023年第5期66卷 1793-1800页

作者：熊兵葛良兵雷雪颜汪扬凯杨吉文李威威李晓宁程振祥傅正平陆亚林 CAS Key Laboratory of Materials for Energy Conversion Department of Materials Science and EngineeringUniversity of Science and Technology of ChinaHefei 230026China Institute for Superconducting and electronic Materials(ISEM) University of WollongongWollongong 2500Australia Anhui Laboratory of Advanced Photon Science and Technology University of Science and Technology of ChinaHefei 230026China Synergetic Innovation Center of Quantum Information&Quantum Physics Hefei National Research Center for Physical Sciences at the MicroscaleUniversity of Science and Technology of ChinaHefei 230026China

电子结构和电导率是析氧反应活性的重要描述符,它们可以通过掺杂来调节.鉴于金属掺杂通常会减少电催化剂的活性位点数量,本工作探究了阴离子掺杂对尖晶石钴酸锌(ZCO)电子结构及其析氧活性的影响.与三价钴为主的ZCO相比,用电负性较低的... 详细信息

电子结构和电导率是析氧反应活性的重要描述符,它们可以通过掺杂来调节.鉴于金属掺杂通常会减少电催化剂的活性位点数量,本工作探究了阴离子掺杂对尖晶石钴酸锌(ZCO)电子结构及其析氧活性的影响.与三价钴为主的ZCO相比,用电负性较低的硫取代氧会提高低自旋态(t_(2g)-^(6)e_(g)^(1))二价钴的占比,其析氧活性要高于低自旋态的三价钴(t_(2g)-^(6)e_(g)^(0)).掺硫钴酸锌(ZCO-S)中钴离子和阴离子之间的电子密度的再分布导致了二价钴的增多,而且钴和硫离子间的强共价作用也会加速电荷迁移.ZCO-S在1.65伏(相对于可逆氢电极)下的比活性比原始ZCO高11倍.相反,掺入具有较高电负性和价态的氟(F)并不能有效地改善电子结构,最终导致材料析氧活性的降低.本工作建立了所掺阴离子的电负性与钴酸锌本征析氧活性之间的联系,并提供了一种通过掺杂不同电负性的阴离子来调控尖晶石氧化物的电子结构的简单有效的方法,这为合理设计高性能尖晶石电催化剂提供了新途径.

关键词： oxygen evolution reaction anion doping electronegativity Electronic structure spinel

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Modulation of morphology and Electronic structure on MoS_(2)-based electrocatalysts for water splitting

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Nano Research 2022年第8期15卷 6862-6887页

作者： Mengmeng Liu Chunyan Zhang Ali Han Ling Wang Yujia Sun Chunna Zhu Rui Li Sheng Ye College of Science&School of Plant Protection Anhui Agricultural UniversityHefei 230036China Shenyang National Laboratory for Materials Science Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China

Electrocatalytic water splitting into hydrogen is one of the most favorable approaches to produce renewable energy.MoS_(2)has received great research attention for both hydrogen evolution reaction(HER)and oxygen evolution reaction(OER)due to its unique structure and ability to be chemically modified,enabling its electrocatalytic activity to be further enhanced or made comparable to that of Pt-based materials.In this review,we discuss the important fabrication approaches of MoS_(2)ultrathin nanosheet(MoS_(2)NS)to improve the intrinsic catalytic activity of bulk MoS_(2).Moreover,several modification strategies involve either morphology modulation or electron structural modulation to improve the charge transfer kinetics,including doping,vacancy,and heterojunction construction or single-atom anchor.Our perspectives on the key challenges and future directions of developing high-performance MoS_(2)-based electrocatalysts for overall water splitting are also discussed.

关键词： MoS_(2) morphology Electronic structure electrocatalysis water splitting

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Regulation of Electronic structure of monolayer MoS_(2) by pressure

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Rare Metals 2022年第5期41卷 1761-1770页

作者： Qiao-Lu Lin Zheng-Fang Qian Xiang-Yu Dai Yi-Ling Sun Ren-Heng Wang Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province College of Physics and Optoelectronic EngineeringShenzhen UniversityShenzhen 518060China

Understanding pressure-regulated electronic properties is crucial for integrating two-dimensional semiconductors into flexible electronic devices and pressure sensors. We thoroughly explored the tunability of the Electronic structure of monolayer MoS_(2) upon the application of perpendicular pressure and shear stress by using first-principles calculations. The band gap increased at low pressures and then decreased as the pressure increased.Variations in the band gap are caused by the combined interaction of the increasing and decreasing trends in the band gap. The increase in the band gap is induced by the enhancement of the p–d orbital interaction at the top of the valence band(TVB). The delocalization of charge and unstable hybridization bonding causes a reduction in the band gap. The band gap under perpendicular pressure modes is closely related to the structural variation. Shear stress can effectively reduce the band gap with minimal change to the crystal structure. The maximum point at the TVB and the minimum point at the bottom of the conduction band are different for all pressure modes, resulting in various anisotropic properties. This study provides a theoretical basis for modulating the electrical and optical properties of monolayer MoS_(2).

关键词： Band gap Pressure Monolayer MoS_(2) Electronic structure Shear stress

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